butyl (Z)-3-methyl-4-oxopent-2-enoate

C10H16O3 — CID 122472047

IUPACbutyl (Z)-3-methyl-4-oxopent-2-enoate
SMILESCCCCOC(=O)/C=C(/C)C(C)=O
InChIInChI=1S/C10H16O3/c1-4-5-6-13-10(12)7-8(2)9(3)11/h7H,4-6H2,1-3H3/b8-7-
InChIKeyIHUFVIRGCMZJSF-FPLPWBNLSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds5

About butyl (Z)-3-methyl-4-oxopent-2-enoate

butyl (Z)-3-methyl-4-oxopent-2-enoate (PubChem CID 122472047) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is butyl (Z)-3-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-3-methyl-4-oxopent-2-enoate
PubChem CID122472047
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namebutyl (Z)-3-methyl-4-oxopent-2-enoate
SMILESCCCCOC(=O)/C=C(/C)C(C)=O
InChIInChI=1S/C10H16O3/c1-4-5-6-13-10(12)7-8(2)9(3)11/h7H,4-6H2,1-3H3/b8-7-
InChIKeyIHUFVIRGCMZJSF-FPLPWBNLSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
butyl 3-hydroxybut-2-enoate
CID 86173564
bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate
CID 139903679
octyl 3,3-dichloroprop-2-enoate
CID 15001319
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
octyl 3,3-dibromoprop-2-enoate
CID 15001320
decyl (Z)-3-aminobut-2-enoate
CID 86741101
dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979
dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558712
butyl (Z)-3-bromoundec-2-enoate
CID 11449990
CID 57489595
CID 57489595
(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid
CID 87197934

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-3-methyl-4-oxopent-2-enoate?
The IUPAC name of butyl (Z)-3-methyl-4-oxopent-2-enoate (CID 122472047) is butyl (Z)-3-methyl-4-oxopent-2-enoate.
What is the SMILES notation for butyl (Z)-3-methyl-4-oxopent-2-enoate?
The canonical SMILES for butyl (Z)-3-methyl-4-oxopent-2-enoate is CCCCOC(=O)/C=C(/C)C(C)=O.
What is the InChIKey of butyl (Z)-3-methyl-4-oxopent-2-enoate?
The InChIKey is IHUFVIRGCMZJSF-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-5-6-13-10(12)7-8(2)9(3)11/h7H,4-6H2,1-3H3/b8-7-.
What are the key properties of butyl (Z)-3-methyl-4-oxopent-2-enoate?
butyl (Z)-3-methyl-4-oxopent-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-3-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 122472047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).